6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

C35H40N2 — CID 58410715

IUPAC6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCCCCc1cc2c3ccc4c(ccc5c4ccc4c5ccn4C)c3ccc2n1C
InChIInChI=1S/C35H40N2/c1-4-5-6-7-8-9-10-11-12-13-25-24-33-31-17-15-26-27(29(31)19-21-35(33)37(25)3)14-16-30-28(26)18-20-34-32(30)22-23-36(34)2/h14-24H,4-13H2,1-3H3
InChIKeyNOCMPLNDQODOGX-UHFFFAOYSA-N
MW488.72 g/mol
LogP10.20
Rot. Bonds10

About 6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (PubChem CID 58410715) has the molecular formula C35H40N2 and a molecular weight of 488.72 g/mol. Its IUPAC name is 6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

Molecular Properties

Compound Name6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
PubChem CID58410715
Molecular FormulaC35H40N2
Molecular Weight488.72 g/mol
Exact Mass488.32
IUPAC Name6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCCCCc1cc2c3ccc4c(ccc5c4ccc4c5ccn4C)c3ccc2n1C
InChIInChI=1S/C35H40N2/c1-4-5-6-7-8-9-10-11-12-13-25-24-33-31-17-15-26-27(29(31)19-21-35(33)37(25)3)14-16-30-28(26)18-20-34-32(30)22-23-36(34)2/h14-24H,4-13H2,1-3H3
InChIKeyNOCMPLNDQODOGX-UHFFFAOYSA-N
XLogP10.20
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The IUPAC name of 6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (CID 58410715) is 6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.
What is the SMILES notation for 6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The canonical SMILES for 6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is CCCCCCCCCCCc1cc2c3ccc4c(ccc5c4ccc4c5ccn4C)c3ccc2n1C.
What is the InChIKey of 6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The InChIKey is NOCMPLNDQODOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2/c1-4-5-6-7-8-9-10-11-12-13-25-24-33-31-17-15-26-27(29(31)19-21-35(33)37(25)3)14-16-30-28(26)18-20-34-32(30)22-23-36(34)2/h14-24H,4-13H2,1-3H3.
What are the key properties of 6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene has a molecular weight of 488.72 g/mol, XLogP of 10.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-dimethyl-7-undecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is sourced from PubChem (CID 58410715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).